IMIBIO-SL 20937
INSTITUTO MULTIDISCIPLINARIO DE INVESTIGACIONES BIOLOGICAS DE SAN LUIS
Unidad Ejecutora - UE
artículos
Título:
? Conformation-Independent QSPR Approach for the Soil Sorption Coefficient of Heterogeneous Compounds.
Autor/es:
JOSÉ F. ARANDA; PABLO R. DUCHOWICZ; EDUARDO A. CASTRO; JUAN C. GARRO MARTINEZ
Revista:
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Editorial:
MOLECULAR DIVERSITY PRESERVATION INTERNATIONAL-MDPI
Referencias:
Lugar: Basel; Año: 2016 vol. 17 p. 1247 - 1256
ISSN:
1422-0067
Resumen:
Abstract: We predict the soil sorption coefficient for a heterogeneous set of 643 organicnon-ionic compounds by means of Quantitative Structure-Property Relationships (QSPR).A conformation-independent representation of the chemical structure is established. The 17,538moleculardescriptors derived with PaDEL and EPI Suite softwares are simultaneously analyzed through linearregressions obtained with the Replacement Method variable subset selection technique. The bestpredictive three-descriptors QSPR is developed on a reduced training set of 93 chemicals, having anacceptable predictive capability on 550 test set compounds. We also establish a model with a singleoptimal descriptor derived from CORAL freeware. The present approach compares fairly well witha previously reported one that uses Dragon descriptors.
